2-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 689167
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC(c1ncccc1C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)NC(c1ncccc1C)C
• InChI: InChI=1S/C18H25N5/c1-12-5-4-8-20-18(12)13(2)21-17-11-16(22-14(3)23-17)15-6-9-19-10-7-15/h4-5,8,11,13,15,19H,6-7,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: MSRWZVPXTAFYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.493628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83500594
• LogD (pH = 7.4): 0.1317961
• Log P: 2.630155
• 摩尔折射率: 94.3457 cm^3
• 极化性: 35.50964 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -0.74
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4